CID 549273

3-bromobutyronitrile

Structural Information

Molecular Formula
C4H6BrN
SMILES
CC(CC#N)Br
InChI
InChI=1S/C4H6BrN/c1-4(5)2-3-6/h4H,2H2,1H3
InChIKey
MBXSHBIQMDKTEW-UHFFFAOYSA-N
Compound name
3-bromobutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

513
Patents

146.96835 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.97563 123.3
[M+Na]+ 169.95757 126.0
[M+NH4]+ 165.00217 125.9
[M+K]+ 185.93151 123.5
[M-H]- 145.96107 116.4
[M+Na-2H]- 167.94302 123.8
[M]+ 146.96780 119.9
[M]- 146.96890 119.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe